Ligand profile

ZINC3847353

Virtual-screening candidate from ZINC.

Bound to: VK055_0478 — cfa

Via homolog UniProt C3SBW0 Formula C₂₄H₂₅NO₂
Tanimoto 0.68
Mol. weight 359.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3847353
UniProt (similar protein)
C3SBW0
Tanimoto
0.681
Target protein
VK055_0478

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 359.47 Da
LogP (Crippen) 4.70
H-bond donors 1
H-bond acceptors 3
TPSA 30.49 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.25
Formula C₂₄H₂₅NO₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 30.5
  • −1 ≤ LogP ≤ 5 4.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.5
  • LogP ≤ 5 4.70
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 30.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccccc1)NCC2
InChI 
InChI=1S/C24H25NO2/c1-26-23-15-20-12-13-25-22(14-18-8-4-2-5-9-18)21(20)16-24(23)27-17-19-10-6-3-7-11-19/h2-11,15-16,22,25H,12-14,17H2,1H3/t22-/m0/s1
InChIKey 
BXRDOICCYVPWDR-QFIPXVFZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
R9T
Homolog
C3SBW0

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0478.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)